Non-Linear Optical Response in Atoms, Molecules and Clusters

An Explicit Time Dependent Density Functional Approach

Nonfiction, Science & Nature, Science, Chemistry, Physical & Theoretical, Technology, Material Science
Cover of the book Non-Linear Optical Response in Atoms, Molecules and Clusters by Vladimir Goncharov, Springer International Publishing
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Author: Vladimir Goncharov ISBN: 9783319083209
Publisher: Springer International Publishing Publication: September 5, 2014
Imprint: Springer Language: English
Author: Vladimir Goncharov
ISBN: 9783319083209
Publisher: Springer International Publishing
Publication: September 5, 2014
Imprint: Springer
Language: English

The aim of this brief is to present, in sufficient detail, a non-perturbative technique for calculating optical hyperpolarizabilities. The ability to efficiently compute hyperpolarizabilities, for a variety of different molecular systems, makes this brief invaluable for those engaged in the computational design of new electro-optical materials. The resulting computation is very predictable and suitable for automation, in contrast to perturbative methods that typically rely on iterative methods. The methodology which is wholly applicable to atoms, molecules, clusters (and with some modifications) to condensed matter, is described and illustrated at a level that is accessible to theoreticians and supplemented with details that should be of interest to practitioners.

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The aim of this brief is to present, in sufficient detail, a non-perturbative technique for calculating optical hyperpolarizabilities. The ability to efficiently compute hyperpolarizabilities, for a variety of different molecular systems, makes this brief invaluable for those engaged in the computational design of new electro-optical materials. The resulting computation is very predictable and suitable for automation, in contrast to perturbative methods that typically rely on iterative methods. The methodology which is wholly applicable to atoms, molecules, clusters (and with some modifications) to condensed matter, is described and illustrated at a level that is accessible to theoreticians and supplemented with details that should be of interest to practitioners.

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